N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C15H20F3N3O2S — CID 136797528

IUPACN-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCCCCCC1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)11-8-12(22)21-14(20-11)24-9-13(23)19-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,19,23)(H,20,21,22)
InChIKeyFHTGTAISEOPCSP-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.11
Rot. Bonds4

About N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136797528) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136797528
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC NameN-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCCCCCC1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)11-8-12(22)21-14(20-11)24-9-13(23)19-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,19,23)(H,20,21,22)
InChIKeyFHTGTAISEOPCSP-UHFFFAOYSA-N
XLogP3.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136797528) is N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FHTGTAISEOPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c16-15(17,18)11-8-12(22)21-14(20-11)24-9-13(23)19-10-6-4-2-1-3-5-7-10/h8,10H,1-7,9H2,(H,19,23)(H,20,21,22).
What are the key properties of N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 363.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136797528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).